GENERAL INFO
| Title: | Cyphenothrin_RR_CONF689_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413604 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.346981 |
| O1 | C15 | 1.417826 |
| O2 | C11 | 1.206049 |
| O3 | C20 | 1.362430 |
| O3 | C23 | 1.369764 |
| N4 | C17 | 1.148866 |
| C5 | C7 | 1.523824 |
| C5 | C9 | 1.510330 |
| C5 | C6 | 1.487830 |
| C5 | C8 | 1.508626 |
| C6 | C7 | 1.520569 |
| C6 | C10 | 1.486051 |
| C6 | H29 | 1.088051 |
| C7 | H30 | 1.083860 |
| C7 | C11 | 1.466398 |
| C8 | H32 | 1.087473 |
| C8 | H31 | 1.091908 |
| C8 | H33 | 1.091821 |
| C9 | H34 | 1.091954 |
| C9 | H35 | 1.090215 |
| C9 | H36 | 1.091619 |
| C10 | C12 | 1.335447 |
| C10 | H37 | 1.086848 |
| C12 | C14 | 1.498103 |
| C12 | C13 | 1.497973 |
| C13 | H38 | 1.093814 |
| C13 | H39 | 1.092653 |
| C13 | H40 | 1.088544 |
| C14 | H41 | 1.093381 |
| C14 | H43 | 1.093154 |
| C14 | H42 | 1.089992 |
| C15 | C17 | 1.470224 |
| C15 | H44 | 1.094252 |
| C15 | C16 | 1.508686 |
| C16 | C19 | 1.386660 |
| C16 | C18 | 1.390544 |
| C18 | H45 | 1.083720 |
| C18 | C20 | 1.387003 |
| C19 | H46 | 1.082425 |
| C19 | C21 | 1.388516 |
| C20 | C22 | 1.390523 |
| C21 | C22 | 1.383808 |
| C21 | H47 | 1.081895 |
| C22 | H48 | 1.082722 |
| C23 | C24 | 1.387338 |
| C23 | C25 | 1.389679 |
| C24 | H49 | 1.082884 |
| C24 | C26 | 1.387760 |
| C25 | H50 | 1.082940 |
| C25 | C27 | 1.387170 |
| C26 | H51 | 1.082368 |
| C26 | C28 | 1.387690 |
| C27 | H52 | 1.082320 |
| C27 | C28 | 1.388545 |
| C28 | H53 | 1.081935 |
Solvation input
| CPCM Dielectric | -0.03090843Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1210.10647399 | Eh |
| Nuclear Repulsion | 2485.06202492 | Eh |
| Electronic Energy | -3695.16849890 | Eh |
| One Electron Energy | -6581.67720081 | Eh |
| Two Electron Energy | 2886.50870191 | Eh |
| Potential Energy | -2414.81526002 | Eh |
| Kinetic Energy | 1204.70878603 | Eh |
| Virial Ratio | 2.00448049 | |
| Dispersion correction | -0.025452398 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.17346 | -25.61708 | 0.55638 |
| y | 17.85503 | -17.98341 | -0.12837 |
| z | -3.56506 | 1.56758 | -1.99748 |
| μ [Debye] | 5.28056 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10647399 | Eh |
| Final Single Point Energy | -1210.13192639 | |
| CPCM Dielectric | -0.03090843 | Eh |
| Nuclear Repulsion | 2485.06202492 | Eh |
| Dispersion correction | -0.025452398 | Eh |
Report data
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